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CHEMBLOCK-ZINC01423566

 MMsINC code: MMs00519753
Type: Ionized
Formula: C19H17F3NO4-
SMILES:   FC(F)(F)Oc1ccc(NC(=O)CC(C(C)c2ccccc2)C(=O)[O-])cc1
InChI:   InChI=1/C19H18F3NO4/c1-12(13-5-3-2-4-6-13)16(18(25)26)11-17(24)23-14-7-9-15(10-8-14)27-19(20,21)22/h2-10,12,16H,11H2,1H3,(H,23,24)(H,25,26)/p-1/t12-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.342 g/mol  logS: -5.01558  SlogP: 3.5035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562414  Sterimol/B1: 2.38145  Sterimol/B2: 3.53958  Sterimol/B3: 5.04403
  Sterimol/B4: 7.30173  Sterimol/L: 17.6875 
 
 Surface and Volume Properties
  Accessible surface: 596.206  Positive charged surface: 274.315  Negative charged surface: 321.892  Volume: 328.75
  Hydrophobic surface: 377.956  Hydrophilic surface: 218.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00519752
CHEMBLOCK-ZINC01423566